@MOLECULE 90479066 62 61 1 SMALL USER_CHARGES @ATOM 1 O1 0.1496 -0.5241 0.9555 O.3 1 noname -0.3903 2 O2 -1.1146 1.9302 0.4038 O.3 1 noname -0.3903 3 O3 4.3934 -9.4080 -4.6567 O.3 1 noname -0.3962 4 O4 -2.1673 9.3841 -8.0412 O.3 1 noname -0.2096 5 O5 -1.4868 9.5513 -5.9007 O.2 1 noname -0.2545 6 C1 -0.2472 -0.1824 -0.3644 C.3 1 noname 0.0800 7 C2 -0.2205 1.3386 -0.5274 C.3 1 noname 0.0800 8 C3 0.7161 -0.8199 -1.3677 C.3 1 noname -0.0244 9 C4 -0.6481 1.7067 -1.9496 C.3 1 noname -0.0244 10 C5 0.6894 -2.3409 -1.2047 C.3 1 noname -0.0507 11 C6 -0.6214 3.2278 -2.1126 C.3 1 noname -0.0507 12 C7 1.6527 -2.9783 -2.2080 C.3 1 noname -0.0532 13 C8 -1.0490 3.5959 -3.5347 C.3 1 noname -0.0532 14 C9 1.6260 -4.4994 -2.0450 C.3 1 noname -0.0533 15 C10 -1.0223 5.1169 -3.6977 C.3 1 noname -0.0533 16 C11 2.5894 -5.1368 -3.0482 C.3 1 noname -0.0532 17 C12 -1.4499 5.4850 -5.1199 C.3 1 noname -0.0528 18 C13 2.5627 -6.6579 -2.8852 C.3 1 noname -0.0511 19 C14 -1.4232 7.0061 -5.2829 C.3 1 noname -0.0439 20 C15 3.5260 -7.2953 -3.8885 C.3 1 noname -0.0299 21 C16 -1.8508 7.3742 -6.7051 C.3 1 noname 0.0337 22 C17 3.4993 -8.8164 -3.7255 C.3 1 noname 0.0432 23 C18 -1.8253 8.8257 -6.8606 C.2 1 noname 0.1390 24 C19 -2.7559 10.6760 -8.0714 C.3 1 noname 0.0453 25 H1 -1.2572 -0.5497 -0.5467 H 1 noname 0.0627 26 H2 0.7894 1.7059 -0.3451 H 1 noname 0.0627 27 H3 0.4115 -0.5576 -2.3809 H 1 noname 0.0294 28 H4 1.7260 -0.4526 -1.1854 H 1 noname 0.0294 29 H5 -1.6581 1.3394 -2.1319 H 1 noname 0.0294 30 H6 0.0382 1.2526 -2.6643 H 1 noname 0.0294 31 H7 -0.3205 -2.7082 -1.3870 H 1 noname 0.0267 32 H8 0.9940 -2.6032 -0.1915 H 1 noname 0.0267 33 H9 -1.3077 3.6819 -1.3978 H 1 noname 0.0267 34 H10 0.3885 3.5951 -1.9303 H 1 noname 0.0267 35 H11 1.3481 -2.7161 -3.2211 H 1 noname 0.0266 36 H12 2.6627 -2.6111 -2.0257 H 1 noname 0.0266 37 H13 -2.0589 3.2286 -3.7170 H 1 noname 0.0266 38 H14 -0.3627 3.1418 -4.2495 H 1 noname 0.0266 39 H15 0.6161 -4.8667 -2.2273 H 1 noname 0.0266 40 H16 1.9306 -4.7616 -1.0318 H 1 noname 0.0266 41 H17 -1.7086 5.5710 -2.9830 H 1 noname 0.0266 42 H18 -0.0124 5.4842 -3.5154 H 1 noname 0.0266 43 H19 2.2847 -4.8746 -4.0614 H 1 noname 0.0266 44 H20 3.5993 -4.7695 -2.8659 H 1 noname 0.0266 45 H21 -2.4598 5.1178 -5.3022 H 1 noname 0.0267 46 H22 -0.7636 5.0309 -5.8347 H 1 noname 0.0267 47 H23 1.5527 -7.0252 -3.0675 H 1 noname 0.0267 48 H24 2.8673 -6.9201 -1.8721 H 1 noname 0.0267 49 H25 -2.1095 7.4602 -4.5681 H 1 noname 0.0272 50 H26 -0.4133 7.3734 -5.1006 H 1 noname 0.0272 51 H27 -0.4674 -0.1158 1.5982 H 1 noname 0.2105 52 H28 -2.0226 1.6000 0.2399 H 1 noname 0.2105 53 H29 3.2214 -7.0331 -4.9017 H 1 noname 0.0290 54 H30 4.5359 -6.9280 -3.7062 H 1 noname 0.0290 55 H31 -2.8607 7.0069 -6.8874 H 1 noname 0.0372 56 H32 -1.1645 6.9201 -7.4198 H 1 noname 0.0372 57 H33 2.4894 -9.1836 -3.9078 H 1 noname 0.0563 58 H34 3.8039 -9.0786 -2.7124 H 1 noname 0.0563 59 H35 4.3763 -10.3822 -4.5523 H 1 noname 0.2100 60 H36 -2.9612 10.9577 -9.1042 H 1 noname 0.0536 61 H37 -3.6877 10.6641 -7.5060 H 1 noname 0.0536 62 H38 -2.0706 11.3980 -7.6273 H 1 noname 0.0536 @BOND 1 6 1 1 2 1 51 1 3 7 2 1 4 2 52 1 5 3 22 1 6 3 59 1 7 4 23 1 8 4 24 1 9 5 23 2 10 6 7 1 11 6 8 1 12 6 25 1 13 7 9 1 14 7 26 1 15 8 10 1 16 8 27 1 17 8 28 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 12 1 22 10 31 1 23 10 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 14 1 28 12 35 1 29 12 36 1 30 13 15 1 31 13 37 1 32 13 38 1 33 14 16 1 34 14 39 1 35 14 40 1 36 15 17 1 37 15 41 1 38 15 42 1 39 16 18 1 40 16 43 1 41 16 44 1 42 17 19 1 43 17 45 1 44 17 46 1 45 18 20 1 46 18 47 1 47 18 48 1 48 19 21 1 49 19 49 1 50 19 50 1 51 20 22 1 52 20 53 1 53 20 54 1 54 21 23 1 55 21 55 1 56 21 56 1 57 22 57 1 58 22 58 1 59 24 60 1 60 24 61 1 61 24 62 1 @SUBSTRUCTURE 1 noname 1